cinidon-ethyl_CONF22_gas

Title:	cinidon-ethyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364359
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
cinidon-ethyl_CONF22_gas
Cl	-2.823488	3.183332	-0.855834
Cl	-1.788383	-1.133964	1.948455
O	1.999861	-0.754803	1.643206
O	3.474955	1.257250	-2.174103
O	-4.978333	-0.963116	-0.241574
O	-4.457852	-2.169597	1.572773
N	2.366299	0.429479	-0.314977
C	6.158482	-2.220150	0.555186
C	6.828322	-1.054128	-0.172610
C	4.913217	-1.773964	1.325009
C	5.900883	-0.423603	-1.214048
C	4.113476	-0.851494	0.480955
C	4.542868	-0.266164	-0.635236
C	2.709817	-0.432159	0.734426
C	3.449453	0.576826	-1.187521
C	1.125264	1.083095	-0.443854
C	-0.051724	0.368762	-0.284237
C	1.077133	2.443689	-0.722346
C	-1.293743	0.993256	-0.383701
C	-0.145555	3.073050	-0.860068
C	-1.316217	2.354248	-0.694625
C	-2.545905	0.252396	-0.235079
C	-2.850253	-0.667239	0.684286
C	-4.173980	-1.357745	0.739615
C	-6.294971	-1.522120	-0.291896
C	-7.243391	-0.840411	0.670587
H	5.190948	-1.265108	2.253488
H	4.308579	-2.630998	1.629355
H	5.842699	-1.048052	-2.111288
H	6.284310	0.541858	-1.551355
H	5.874837	-2.984506	-0.173756
H	6.865224	-2.692406	1.238820
H	7.118998	-0.292981	0.556971
H	7.748303	-1.390063	-0.652779
H	-0.013878	-0.693346	-0.096890
H	1.984985	3.017445	-0.836865
H	-0.188936	4.129390	-1.084009
H	-3.328992	0.497637	-0.941107
H	-6.615171	-1.368829	-1.321701
H	-6.253876	-2.596370	-0.105795
H	-8.251796	-1.225264	0.516234
H	-6.971329	-1.028279	1.707433
H	-7.269134	0.236090	0.504211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.727783
Cl2	C23	1.715670
O3	C14	1.197505
O4	C15	1.198737
O5	C25	1.431277
O5	C24	1.328701
O6	C24	1.197430
N7	C14	1.400597
N7	C16	1.408542
N7	C15	1.398666
C8	H32	1.090810
C8	C10	1.530488
C8	H31	1.093641
C8	C9	1.529045
C9	H34	1.090770
C9	H33	1.093675
C9	C11	1.530457
C10	H27	1.094597
C10	H28	1.092118
C10	C12	1.484238
C11	C13	1.484593
C11	H30	1.092203
C11	H29	1.094697
C12	C13	1.331492
C12	C14	1.486724
C13	C15	1.487013
C16	C18	1.389637
C16	C17	1.386019
C17	H35	1.079168
C17	C19	1.393735
C18	H36	1.080049
C18	C20	1.382038
C19	C22	1.462488
C19	C21	1.396237
C20	C21	1.383654
C20	H37	1.080688
C22	C23	1.335510
C22	H38	1.082517
C23	C24	1.494026
C25	C26	1.513473
C25	H40	1.091025
C25	H39	1.089277
C26	H42	1.088284
C26	H41	1.090329
C26	H43	1.089586

Total SCF energy

	Value	Units
Total Energy	-2010.45985494	Eh
Nuclear Repulsion	2538.28034897	Eh
Electronic Energy	-4548.74020391	Eh
One Electron Energy	-7803.07585803	Eh
Two Electron Energy	3254.33565412	Eh
Potential Energy	-4015.10637187	Eh
Kinetic Energy	2004.64651693	Eh
Virial Ratio	2.00289993
Dispersion correction	-0.021066307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78642	-16.58955	1.19687
y	-13.67577	13.57105	-0.10472
z	-2.68802	1.97701	-0.71101
μ [Debye]			3.54853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.45985494	Eh
Final Single Point Energy	-2010.48092125
Nuclear Repulsion	2538.28034897	Eh
Dispersion correction	-0.021066307	Eh

Report data

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